1BRT

BROMOPEROXIDASE A2 MUTANT M99T


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.51.8 M AMMONIUM SULFATE 0.1 M TRIS/HCL, PH 8.5.
Crystal Properties
Matthews coefficientSolvent content
2.4950.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 121.72α = 90
b = 121.72β = 90
c = 121.72γ = 90
Symmetry
Space GroupI 2 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray283IMAGE PLATEMARRESEARCHMIRROR1995-03-26M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW6MPG/DESY, HAMBURGBW6

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.527.294.10.0422.564511312.4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.51.5784.70.133124.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1BRO1.59045133228394.10.140.1470.164RANDOM15.22
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.2
p_staggered_tor14.2
p_planar_tor4.5
p_scangle_it4
p_scbond_it2.84
p_mcangle_it2.24
p_mcbond_it1.55
p_multtor_nbd0.262
p_chiral_restr0.171
p_singtor_nbd0.165
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.2
p_staggered_tor14.2
p_planar_tor4.5
p_scangle_it4
p_scbond_it2.84
p_mcangle_it2.24
p_mcbond_it1.55
p_multtor_nbd0.262
p_chiral_restr0.171
p_singtor_nbd0.165
p_xyhbond_nbd0.143
p_planar_d0.038
p_angle_d0.034
p_plane_restr0.025
p_bond_d0.02
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2146
Nucleic Acid Atoms
Solvent Atoms246
Heterogen Atoms1

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling